propamocarb_CONF608_octanol

Title:	propamocarb_CONF608_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397922
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF608_octanol
O	-2.558461	0.118166	-0.177113
O	-1.166256	1.186932	1.236169
N	4.161235	-0.924281	-0.076608
N	-0.504123	0.567410	-0.849888
C	1.772501	-0.246065	-0.305618
C	3.228029	0.182831	-0.184014
C	0.888307	0.927464	-0.713144
C	3.962844	-1.699069	1.128190
C	5.524193	-0.447617	-0.152522
C	-3.614632	0.159535	0.786600
C	-4.794521	-0.597265	0.218524
C	-1.384991	0.661825	0.160630
C	-5.355973	-0.005312	-1.065214
H	1.690454	-1.038601	-1.055472
H	1.401989	-0.654488	0.638212
H	3.328796	0.883710	0.664850
H	3.497893	0.751418	-1.080271
H	0.970821	1.738166	0.011107
H	1.225148	1.331433	-1.670070
H	-0.770860	0.032993	-1.663090
H	4.687128	-2.514537	1.166611
H	2.972061	-2.153129	1.146360
H	4.077931	-1.109078	2.052022
H	5.803313	0.225427	0.674379
H	5.683754	0.094792	-1.086305
H	6.219568	-1.288883	-0.139748
H	-3.889748	1.198031	0.995703
H	-3.287652	-0.298172	1.723840
H	-4.517616	-1.643856	0.065020
H	-5.567345	-0.597493	0.991479
H	-5.649113	1.037449	-0.926782
H	-4.637040	-0.042027	-1.884364
H	-6.241685	-0.553800	-1.387803

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.336663
O1	C10	1.430368
O2	C12	1.216703
N3	C9	1.445900
N3	C8	1.446096
N3	C6	1.451932
N4	C12	1.343871
N4	C7	1.444714
N4	H20	1.008983
C5	C6	1.522268
C5	H15	1.093116
C5	H14	1.094133
C5	C7	1.524810
C6	H16	1.105421
C6	H17	1.095169
C7	H18	1.090223
C7	H19	1.091952
C8	H23	1.102180
C8	H22	1.090024
C8	H21	1.091353
C9	H24	1.102117
C9	H25	1.091613
C9	H26	1.091530
C10	H27	1.094480
C10	C11	1.512480
C10	H28	1.093083
C11	H29	1.093432
C11	H30	1.093031
C11	C13	1.521059
C13	H32	1.090513
C13	H33	1.090591
C13	H31	1.091991

Solvation input


CPCM Dielectric	-0.02194959Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06319243	Eh
Nuclear Repulsion	820.70595640	Eh
Electronic Energy	-1435.76914883	Eh
One Electron Energy	-2463.14338120	Eh
Two Electron Energy	1027.37423237	Eh
Potential Energy	-1227.25918534	Eh
Kinetic Energy	612.19599291	Eh
Virial Ratio	2.00468347
Dispersion correction	-0.010811940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.39052	-6.44528	-0.05477
y	-4.14590	3.60929	-0.53661
z	-0.87388	-0.05921	-0.93309
μ [Debye]			2.73950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06319243	Eh
Final Single Point Energy	-615.07400437
CPCM Dielectric	-0.02194959	Eh
Nuclear Repulsion	820.7059564	Eh
Dispersion correction	-0.010811940	Eh

Report data

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